1 compounds in matrix
4 best compound-target hits listed
4 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T08 | T11 | T14 | T20 |
|---|---|---|---|---|---|---|---|
|
Z57176222
[H]Oc1ccc(-c2oc3cc(O)cc(O[H])c3c(=O)c2O[H])cc1O
|
0.905 | 0.865 | 4 | 0.90 | 0.88 | 0.77 | 0.90 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57176222 [H]Oc1ccc(-c2oc3cc(O)cc(O[H])c3c(=O)c2O[H])cc1O |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -29.3897 | -1.30514 | 16 | 7 | Pose |
| Z57176222 [H]Oc1ccc(-c2oc3cc(O)cc(O[H])c3c(=O)c2O[H])cc1O |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -16.0282 | -0.770304 | 10 | 8 | Pose |
| Z57176222 [H]Oc1ccc(-c2oc3cc(O)cc(O[H])c3c(=O)c2O[H])cc1O |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -25.8403 | -1.21808 | 12 | 6 | Pose |
| Z57176222 [H]Oc1ccc(-c2oc3cc(O)cc(O[H])c3c(=O)c2O[H])cc1O |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -19.2522 | -0.967112 | 11 | 5 | Pose |